1,8-dimethyl-6H-pyrazolo[5,4-b]azepin-8-ium

C9H12N3+ — CID 123999754

IUPAC1,8-dimethyl-6H-pyrazolo[5,4-b]azepin-8-ium
SMILESCn1ncc2c1[N+](C)=CCC=C2
InChIInChI=1S/C9H12N3/c1-11-6-4-3-5-8-7-10-12(2)9(8)11/h3,5-7H,4H2,1-2H3/q+1
InChIKeyOBLXHLNUMMXJCM-UHFFFAOYSA-N
MW162.22 g/mol
LogP1.18
Rot. Bonds

About 1,8-dimethyl-6H-pyrazolo[5,4-b]azepin-8-ium

1,8-dimethyl-6H-pyrazolo[5,4-b]azepin-8-ium (PubChem CID 123999754) has the molecular formula C9H12N3+ and a molecular weight of 162.22 g/mol. Its IUPAC name is 1,8-dimethyl-6H-pyrazolo[5,4-b]azepin-8-ium.

Molecular Properties

Compound Name1,8-dimethyl-6H-pyrazolo[5,4-b]azepin-8-ium
PubChem CID123999754
Molecular FormulaC9H12N3+
Molecular Weight162.22 g/mol
Exact Mass162.10
IUPAC Name1,8-dimethyl-6H-pyrazolo[5,4-b]azepin-8-ium
SMILESCn1ncc2c1[N+](C)=CCC=C2
InChIInChI=1S/C9H12N3/c1-11-6-4-3-5-8-7-10-12(2)9(8)11/h3,5-7H,4H2,1-2H3/q+1
InChIKeyOBLXHLNUMMXJCM-UHFFFAOYSA-N
XLogP1.18
TPSA20.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.22
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N,N-diethyl-4-[(1E,3Z)-3-(1-fluoroethyl)-2-methylhexa-1,3,5-trienyl]-1-methylpyrazol-3-amine
CID 166689126
1-methyl-6H-pyrazolo[5,4-b]azepine
CID 123366036
1-Methyl-4-pent-1-enylpyrazol-5-amine
CID 123377825
4-ethenyl-N-ethyl-N,1-dimethylpyrazol-5-amine
CID 139562231
ethane;N-(4-ethenyl-1-methylpyrazol-5-yl)methanimine
CID 143245811
Ethane;1-methyl-6,7-dihydropyrazolo[5,4-b]pyridine
CID 143402529
ethane;(Z)-N-(4-ethenyl-1-methylpyrazol-5-yl)ethanimine
CID 143895935
N-[1,4-bis(ethenyl)pyrazol-5-yl]methanimine;ethane
CID 144392806
3-methyl-6H-pyrazolo[1,5-a][1,3]diazepine
CID 144446105
1-[(Z)-but-1-enyl]-N,N,4-trimethylpyrazol-5-amine;ethane
CID 144888680
1-[(Z)-but-1-enyl]-N,N,4-trimethylpyrazol-5-amine
CID 144888681
potassium methyl-[1-methyl-4-[(Z)-prop-1-enyl]pyrazol-3-yl]azanide
CID 145047383

Frequently Asked Questions

What is the IUPAC name of 1,8-dimethyl-6H-pyrazolo[5,4-b]azepin-8-ium?
The IUPAC name of 1,8-dimethyl-6H-pyrazolo[5,4-b]azepin-8-ium (CID 123999754) is 1,8-dimethyl-6H-pyrazolo[5,4-b]azepin-8-ium.
What is the SMILES notation for 1,8-dimethyl-6H-pyrazolo[5,4-b]azepin-8-ium?
The canonical SMILES for 1,8-dimethyl-6H-pyrazolo[5,4-b]azepin-8-ium is Cn1ncc2c1[N+](C)=CCC=C2.
What is the InChIKey of 1,8-dimethyl-6H-pyrazolo[5,4-b]azepin-8-ium?
The InChIKey is OBLXHLNUMMXJCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N3/c1-11-6-4-3-5-8-7-10-12(2)9(8)11/h3,5-7H,4H2,1-2H3/q+1.
What are the key properties of 1,8-dimethyl-6H-pyrazolo[5,4-b]azepin-8-ium?
1,8-dimethyl-6H-pyrazolo[5,4-b]azepin-8-ium has a molecular weight of 162.22 g/mol, XLogP of 1.18, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-dimethyl-6H-pyrazolo[5,4-b]azepin-8-ium is sourced from PubChem (CID 123999754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).